2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline

C10H11BrClN — CID 107899336

IUPAC2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline
SMILESC/C=C/CNc1cccc(Cl)c1Br
InChIInChI=1S/C10H11BrClN/c1-2-3-7-13-9-6-4-5-8(12)10(9)11/h2-6,13H,7H2,1H3/b3-2+
InChIKeyNTSBLLFYHNWFFP-NSCUHMNNSA-N
MW260.56 g/mol
LogP4.09
Rot. Bonds3

About 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline

2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline (PubChem CID 107899336) has the molecular formula C10H11BrClN and a molecular weight of 260.56 g/mol. Its IUPAC name is 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline
PubChem CID107899336
Molecular FormulaC10H11BrClN
Molecular Weight260.56 g/mol
Exact Mass258.98
IUPAC Name2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline
SMILESC/C=C/CNc1cccc(Cl)c1Br
InChIInChI=1S/C10H11BrClN/c1-2-3-7-13-9-6-4-5-8(12)10(9)11/h2-6,13H,7H2,1H3/b3-2+
InChIKeyNTSBLLFYHNWFFP-NSCUHMNNSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(E)-but-2-enyl]aniline
CID 12064676
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
methyl 3-(2-bromo-3-chloroanilino)propanoate
CID 103479005
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
CID 103478055
N'-(2-bromo-3-chlorophenyl)-2-methylpropane-1,3-diamine
CID 130604497
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
CID 103479091
2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
CID 103478270
2-bromo-3-chloro-N-propan-2-ylaniline
CID 103478632
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
6-bromo-N-[(E)-but-2-enyl]pyridin-2-amine
CID 131242535
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline (CID 107899336) is 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline is C/C=C/CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline?
The InChIKey is NTSBLLFYHNWFFP-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrClN/c1-2-3-7-13-9-6-4-5-8(12)10(9)11/h2-6,13H,7H2,1H3/b3-2+.
What are the key properties of 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline?
2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline has a molecular weight of 260.56 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline is sourced from PubChem (CID 107899336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).